OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Odoratrin


Physiochemical Properties
Molecular Weight 648.749 nRot 9
Heavy Atom Molecular Weight 604.397 nRig 36
Exact Molecular Weight 648.293 nRing 7
Solubility: LogS -4.482 nHRing 3
Solubility: LogP 3.693 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 91 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 47 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 3 No. Saturated Carbocycles 3
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 3
No. of Carbon atom 37 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 10 No. of Arom Bond 6
nHA 10 APOL 99.1489
nHD 3 BPOL 54.5571
Medicinal Chemistry Properties
QED 0.12
Synth 6.904
Natural Product Likeliness 3.213
NR-PPAR-gamma 0.532
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.745
Pgp-sub 0.002
HIA 0.064
CACO-2 -5.015
Distribution
MDCK 0.0000205
BBB 0.626
PPB 0.896161
VDSS 1.607
Metabolism
FU 0.0444847
CYP1A2-inh 0.011
CYP1A2-sub 0.918
CYP2c19-inh 0.045
CYP2c19-sub 0.891
CYP2c9-inh 0.149
CYP2c9-sub 0.614
CYP2d6-inh 0.036
CYP2d6-sub 0.898
CYP3a4-inh 0.923
CYP3a4-sub 0.662
Excretion
CL 2.786
T12 0.01
Toxicity
hERG 0.062
Ames 0.242
ROA 0.992
SkinSen 0.079
Carcinogencity 0.951
EI 0.01
Respiratory 0.983
NR-Aromatase 0.885
Antiviral Prediction
Antiviral Yes
Prediction 0.861133
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A database of all the medicinal plants having PAN India presence.
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